GENERAL INFO

Title: T2-T1_MECP2_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1756
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula:
Calculation type: Single point Structure
Method(s): UwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 2.0642

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8606 -3.8534 0.0302 3.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2359 -114.1847 -134.1647 6.9827 0.9984 -1.9479

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